相关论文: Exploration of oxyfluoride frameworks as Na-ion ca…
Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
The multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical and magneto-optical are of keen interest to several practical implications. In the roadmap of designing such materials, in the…
Based on genetic evolution algorithm, universal structure predictor USPEX assists to explore the most stable structure from Na+ substituting Ca2+ under variable concentration, for p type transparent conductive oxide application. The study…
Hybrid improper ferroelectrics (HIFs) have been intensely studied over the last few years to gain understanding of their temperature induced phase transitions and ferroelectric switching pathways. Here we report a switching from first- to…
Resistive and capacitive switching in capacitor metal/nanocomposite/metal (M/NC/M) structures based on (CoFeB)x(LiNbO3)100-x NC fabricated by ion-beam sputtering with metal content x $\approx$ 8-20 at. % is studied. The peculiarity of the…
Halide perovskites have attracted increasing research attention regarding their outstanding optoelectronic applications. Owing to its low activation energy, ion migration is implicated in the long-term stability and many unusual transport…
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
Natural abundance, impressive chemical characteristics and economic feasibility have rekindled the appeal for rechargeable sodium (Na) batteries as a practical solution for the growing energy demand, environmental sustainability and energy…
We use density functional theory to investigate the possibility of polar and multiferroic states in free-standing, perovskite-based nanodots at their limit of miniaturization: single unit cell with termination to allow centrosymmetry. We…
Solid-state electrolytes mark a significant leap forward in the field of electrochemical energy storage, offering improved safety and efficiency compared to conventional liquid electrolytes. Among these, antiperovskite electrolytes,…
From lithium-ion batteries to high-temperature superconductors, oxide materials have been widely used in electronic devices. However, demands of future technologies require materials beyond oxides, as anion chemistries distinct from oxygen…
Two different kinds of metal transition oxides have been studied for their large thermopower values. The first one corresponds to the Tl-based misfit cobaltite which is a hole-doped metal. We demonstrate that the partial Bi-substitution for…
The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a…
Coupling between different interactions allows to control physical aspects in multifunctional materials by perturbing any of the degrees of freedom. Here, we aim to probe the correlation among structural, electronic and magnetic observables…
We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskites have a ferroelectric instability in their high symmetry…